Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11161
- Core Entity Id
- 15571
- Source Entity Count
- 1
- Preferred Name
- Aucubigenin
- Name En
- Pubchem Id
- 163040
- Smiles Canonical
- C1=COC(C2C1C(C=C2CO)O)O
- Molecular Formula
- C9H12O4
- Molecular Weight
- 184.1910
- Inchikey
- BACWCXKATFIVFS-JQCXWYLXSA-N
- Inchi
- InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1
- Isomeric Smiles
- C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O
- Cas Id
- 64274-28-8
- Ob Score
- 101.7700
- Mol Logp
- -0.6257
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aucubigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aucubigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aucubigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aucubigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aucubigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4aR,5S,7aS)-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1r,4ar,5s,7as)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1r,4ar,5s,7as)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
64274-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
64274-28-8
Role
alias
Source
TCMBank
Preferred
No
Name
64274-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040750632
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040750632
Role
alias
Source
HERB_v2
Preferred
No
Name
Aucubigenin (Aucubin aglycon)
Role
alias
Source
HERB_v2
Preferred
No
Name
Aucubigenin (Aucubin aglycon)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aucubin aglycon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aucubin aglycon
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229063
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229063
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30214496
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30214496
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121125
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121125
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol(1R,4aR,5S,7aS)-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol64274-28-8AKOS040750632Aucubigenin (Aucubin aglycon)Aucubin aglyconCHEBI:229063Cyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-DTXSID30214496HY-121125
Cross References
Trusted external identifiers retained for this final record.
Cas
64274-28-8
Herb
HBIN017341
Tcmid
2003
Tcmsp
MOL006670
Sym Map
SMIT00655
Pub Chem
163040
Tcmbank
TCMBANKIN027128
Etcm Ingredient
Aucubigenin
Itcmdb Generated
ITX-INGREDIENT-CAD8D4B1BAFD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1
Mol Wt
184.191
Cas Id
64274-28-8
Smiles
C1=COC(C2C1C(C=C2CO)O)O
Mol Log P
-0.6257000000000001
Version
v1,v2
In Ch Ikey
BACWCXKATFIVFS-JQCXWYLXSA-N
Ob Score
101.77101.7700528101.770053
Suppress
0
Num Hdonors
3
Drug Likeness
0.475
Num Hacceptors
4
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O
Molecule Weight
184.21
Canonical Smiles
C1=COC(C2C1C(C=C2CO)O)O
Herb Alias Names
64274-28-8(1r,4ar,5s,7as)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diolCyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-Aucubin aglyconAucubigenin (Aucubin aglycon)DTXSID30214496CHEBI:229063AKOS040750632HY-121125
Molecular Weight
184.070
Molecular Weight
184.19
Molecule Formula
C9H12O4
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.475